[[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H20N5O13P3 — CID 89495429

About [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 89495429) has the molecular formula C11H20N5O13P3 and a molecular weight of 523.23 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 89495429
• Molecular Formula: C11H20N5O13P3
• Molecular Weight: 523.23 g/mol
• Exact Mass: 523.03
• IUPAC Name: [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3C(N)=NC=NC32)[C@@H](O)C1O
• InChI: InChI=1S/C11H20N5O13P3/c1-11(2-26-31(22,23)29-32(24,25)28-30(19,20)21)7(18)6(17)10(27-11)16-4-15-5-8(12)13-3-14-9(5)16/h3-7,9-10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5?,6-,7?,9?,10+,11+/m0/s1
• InChIKey: XTOMAPMSNAXYJN-FWEJQQKISA-N
• XLogP: -2.40
• TPSA: 275.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.23
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 89495429) is [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3C(N)=NC=NC32)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XTOMAPMSNAXYJN-FWEJQQKISA-N. The full InChI is InChI=1S/C11H20N5O13P3/c1-11(2-26-31(22,23)29-32(24,25)28-30(19,20)21)7(18)6(17)10(27-11)16-4-15-5-8(12)13-3-14-9(5)16/h3-7,9-10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5?,6-,7?,9?,10+,11+/m0/s1.

What are the key properties of [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.23 g/mol, XLogP of -2.40, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 89495429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).